Molecule Type | heteromolecule |
Residue Name (RNME) | M5ZL |
Formula | C22H26F16O4 |
IUPAC InChI Key | WJVVRTUEUNQKGT-NWDGAFQWSA-N |
IUPAC InChI | InChI=1S/C22H26F16O4/c1-16(25,26)2-11(14(39)40)3-18(29,30)8-21(35,36)10-22(37,38)9-19(31,32)5-12(15(41)42)4-17(27,28)7-20(33,34)6-13(23)24/h11-13H,2-10H2,1H3,(H,39,40)(H,41,42)/t11-,12+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(CC(CC(C[C@@H](C(=O)O)CC(CC(CC(CC(C[C@@H](C(=O)O)CC(F)(F)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 26574 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:07:13 (hh:mm:ss) |
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